8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate

C27H52O8Si2 — CID 11135482

IUPAC8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate
SMILESCC(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H52O8Si2/c1-18(2)32-24(31)23(35-37(14,15)27(9,10)11)22(34-36(12,13)26(6,7)8)20(29)16-19(28)17-21(30)33-25(3,4)5/h18,22-23H,16-17H2,1-15H3/t22-,23+/m1/s1
InChIKeyXKXLXAZKFUJBNU-PKTZIBPZSA-N
MW560.88 g/mol
LogP5.98
Rot. Bonds12

About 8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate

8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate (PubChem CID 11135482) has the molecular formula C27H52O8Si2 and a molecular weight of 560.88 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate.

Molecular Properties

Compound Name8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate
PubChem CID11135482
Molecular FormulaC27H52O8Si2
Molecular Weight560.88 g/mol
Exact Mass560.32
IUPAC Name8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate
SMILESCC(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H52O8Si2/c1-18(2)32-24(31)23(35-37(14,15)27(9,10)11)22(34-36(12,13)26(6,7)8)20(29)16-19(28)17-21(30)33-25(3,4)5/h18,22-23H,16-17H2,1-15H3/t22-,23+/m1/s1
InChIKeyXKXLXAZKFUJBNU-PKTZIBPZSA-N
XLogP5.98
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.88
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate
CID 134959796
8-O-tert-butyl 1-O-propan-2-yl (2S,3S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4-oxooctanedioate
CID 10886253
3-Triethylsilyloxy-oxacyclohexadecane-2,6-dione
CID 21703099
3,3-Bis(triethylsilyloxy)-oxacyclohexadecane-2,6-dione
CID 54382591
methyl 2-[(2S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate
CID 173794841
cis-(8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-oxacyclotetradecane-2,5,6-trione
CID 11015682
tert-butyl (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-5-oxoheptanoate
CID 11234201
8-O-tert-butyl 1-O-methyl (2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate
CID 15265820
ethyl (2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]octanoate
CID 42611786

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate?
The IUPAC name of 8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate (CID 11135482) is 8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate.
What is the SMILES notation for 8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate?
The canonical SMILES for 8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate is CC(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate?
The InChIKey is XKXLXAZKFUJBNU-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H52O8Si2/c1-18(2)32-24(31)23(35-37(14,15)27(9,10)11)22(34-36(12,13)26(6,7)8)20(29)16-19(28)17-21(30)33-25(3,4)5/h18,22-23H,16-17H2,1-15H3/t22-,23+/m1/s1.
What are the key properties of 8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate?
8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate has a molecular weight of 560.88 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 1-O-propan-2-yl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dioxooctanedioate is sourced from PubChem (CID 11135482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).